CID 134694266

Tildacerfont [inn]

Structural Information

Molecular Formula
C20H26ClN5OS
SMILES
CCC(CC)C1=CC(=NC2=C(C(=NN12)C)C3=C(SC(=N3)N4CCOCC4)Cl)C
InChI
InChI=1S/C20H26ClN5OS/c1-5-14(6-2)15-11-12(3)22-19-16(13(4)24-26(15)19)17-18(21)28-20(23-17)25-7-9-27-10-8-25/h11,14H,5-10H2,1-4H3
InChIKey
CLKXPWDYEYIPFS-UHFFFAOYSA-N
Compound name
4-[5-chloro-4-(2,5-dimethyl-7-pentan-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)-1,3-thiazol-2-yl]morpholine
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

419.15466 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.16194 201.5
[M+Na]+ 442.14388 212.5
[M-H]- 418.14738 207.5
[M+NH4]+ 437.18848 210.7
[M+K]+ 458.11782 206.6
[M+H-H2O]+ 402.15192 192.3
[M+HCOO]- 464.15286 206.1
[M+CH3COO]- 478.16851 210.3
[M+Na-2H]- 440.12933 194.7
[M]+ 419.15411 208.3
[M]- 419.15521 208.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.